[(1S,3S,3aS,6aR)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase编号: 426597
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: [C@@H]12[C@](N[C@@H]([C@@H]1CN(C2)C)c1cc2c(c(c1)OC)OCO2)(c1ccccc1)CO
• Canonical SMILES: COc1cc(cc2c1OCO2)[C@H]1N[C@]([C@@H]2[C@H]1CN(C2)C)(CO)c1ccccc1
• InChI: InChI=1S/C22H26N2O4/c1-24-10-16-17(11-24)22(12-25,15-6-4-3-5-7-15)23-20(16)14-8-18(26-2)21-19(9-14)27-13-28-21/h3-9,16-17,20,23,25H,10-13H2,1-2H3/t16-,17+,20-,22-/m1/s1
• InChIKey: MXAPXZYHFQQEJK-IMLKGASGSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,3S,3aS,6aR)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC传统名: [(1S,3S,3aS,6aR)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1-phenyl-hexahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• 别名: [(1S*,3S*,3aS*,6aR*)-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1-phenyloctahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.671152
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3465052
• LogD (pH = 7.4): -0.867166
• Log P: 1.6476537
• 摩尔折射率: 105.2805 cm^3
• 极化性: 41.84481 Å^3
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.92
• LOG S: -2.62
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 4